CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12492_p0 (10254)

Formula C₂₇H₃₄N₄O

MW 430.59

InChIKey IHEHEFLXQFOQJO-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.26828

PSA 73.36

MR 135.164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.8356

PM7_Total_Energy_ev -4814.57418

PM7_Electronic_Energy_ev -46434.58829

PM7_Dipole_Debye 6.08875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 454.31

PM7_COSMO_Volue_cubic_ang 560.13

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.2644534702139967

OPENEYE_Name 1-(3-cyano-3,3-diphenyl-propyl)-4-(1-piperidyl)piperidine-4-carboxamide

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)(C(=O)N)N4CCCCC4

Canonical_SMILES N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(N1CCCCC1)C(=O)N

InChI 1/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/f/h29H2

InChI_3D 1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)

AuxInfo 1/1/N:2,3,15,4,5,6,7,16,17,8,9,10,11,25,18,19,20,21,26,22,23,1,12,13,14,27,24,28,31,30,29,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(17,18)(20,21)(23,24)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;s15;s15;;;s16;s17;s18;s19;s14s18s19;;s25;s1s12s13s25;t1;s20s21s24;s22s23s26;s14;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;s31;s31;/rC:-3.859,8.3684,0;-.3339,10.0161,0;-6.0999,5.1873,0;-.1584,9.0316,0;-1.2723,10.3617,0;-6.2754,6.1719,0;-5.1615,4.8417,0;-.929,8.3862,0;-2.043,9.7163,0;-5.5048,6.8172,0;-4.3908,5.4871,0;-1.8752,8.7253,0;-4.5586,6.4781,0;1.7228,3.4532,0;;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;0,3.7604,0;-2.5749,6.835,0;-1.9328,6.0684,0;-3.2169,7.6017,0;-4.501,9.135,0;0,2.0104,0;-1.2908,5.3017,0;2.3671,4.218,0;2.063,2.5128,0;.0494,10.3371,0;-6.4832,4.8663,0;.3115,8.8608,0;-1.358,10.8543,0;-6.7454,6.3426,0;-5.0759,4.3491,0;-.8412,7.8939,0;-2.5122,9.8892,0;-5.5926,7.3095,0;-3.9217,5.3142,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-2.9582,6.514,0;-2.1915,7.1561,0;-1.5495,6.3894,0;-2.3161,5.7473,0;2.8593,4.1302,0;2.197,4.6882,0;

Duplicates DB12492_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p0.sdf

Formula	C₂₇H₃₄N₄O
MW	430.59
InChIKey	IHEHEFLXQFOQJO-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.26828
PSA	73.36
MR	135.164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.8356
PM7_Total_Energy_ev	-4814.57418
PM7_Electronic_Energy_ev	-46434.58829
PM7_Dipole_Debye	6.08875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	454.31
PM7_COSMO_Volue_cubic_ang	560.13
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.2644534702139967
OPENEYE_Name	1-(3-cyano-3,3-diphenyl-propyl)-4-(1-piperidyl)piperidine-4-carboxamide
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)(C(=O)N)N4CCCCC4
Canonical_SMILES	N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(N1CCCCC1)C(=O)N
InChI	1/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/f/h29H2
InChI_3D	1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
AuxInfo	1/1/N:2,3,15,4,5,6,7,16,17,8,9,10,11,25,18,19,20,21,26,22,23,1,12,13,14,27,24,28,31,30,29,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(17,18)(20,21)(23,24)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;s15;s15;;;s16;s17;s18;s19;s14s18s19;;s25;s1s12s13s25;t1;s20s21s24;s22s23s26;s14;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;s31;s31;/rC:-3.859,8.3684,0;-.3339,10.0161,0;-6.0999,5.1873,0;-.1584,9.0316,0;-1.2723,10.3617,0;-6.2754,6.1719,0;-5.1615,4.8417,0;-.929,8.3862,0;-2.043,9.7163,0;-5.5048,6.8172,0;-4.3908,5.4871,0;-1.8752,8.7253,0;-4.5586,6.4781,0;1.7228,3.4532,0;;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;0,3.7604,0;-2.5749,6.835,0;-1.9328,6.0684,0;-3.2169,7.6017,0;-4.501,9.135,0;0,2.0104,0;-1.2908,5.3017,0;2.3671,4.218,0;2.063,2.5128,0;.0494,10.3371,0;-6.4832,4.8663,0;.3115,8.8608,0;-1.358,10.8543,0;-6.7454,6.3426,0;-5.0759,4.3491,0;-.8412,7.8939,0;-2.5122,9.8892,0;-5.5926,7.3095,0;-3.9217,5.3142,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-2.9582,6.514,0;-2.1915,7.1561,0;-1.5495,6.3894,0;-2.3161,5.7473,0;2.8593,4.1302,0;2.197,4.6882,0;
Duplicates	DB12492_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p0.sdf